3-[3-[5a-methyl-8-[4-(6-methyl-5-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-b]pyridin-2-yl]-9aH-[1]benzothiolo[3,2-c]pyridin-6-yl]phenyl]-4-phenyl-1,2,5-oxadiazole

C55H38N6OS2 — CID 163654220

IUPAC3-[3-[5a-methyl-8-[4-(6-methyl-5-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-b]pyridin-2-yl]-9aH-[1]benzothiolo[3,2-c]pyridin-6-yl]phenyl]-4-phenyl-1,2,5-oxadiazole
SMILESCC1C(n2c3ccccc3c3cnccc32)=CC=CC1c1cc(C2=CC3c4cnccc4SC3(C)C(c3cccc(-c4nonc4-c4ccccc4)c3)=C2)nc2c1sc1ccccc12
InChIInChI=1S/C55H38N6OS2/c1-32-37(18-11-20-46(32)61-47-19-8-6-16-38(47)41-30-56-24-22-48(41)61)40-29-45(58-53-39-17-7-9-21-49(39)63-54(40)53)36-27-43(55(2)44(28-36)42-31-57-25-23-50(42)64-55)34-14-10-15-35(26-34)52-51(59-62-60-52)33-12-4-3-5-13-33/h3-32,37,44H,1-2H3
InChIKeyIOUAJSXDKBPISB-UHFFFAOYSA-N
MW863.08 g/mol
LogP14.02
Rot. Bonds6

About 3-[3-[5a-methyl-8-[4-(6-methyl-5-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-b]pyridin-2-yl]-9aH-[1]benzothiolo[3,2-c]pyridin-6-yl]phenyl]-4-phenyl-1,2,5-oxadiazole

3-[3-[5a-methyl-8-[4-(6-methyl-5-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-b]pyridin-2-yl]-9aH-[1]benzothiolo[3,2-c]pyridin-6-yl]phenyl]-4-phenyl-1,2,5-oxadiazole (PubChem CID 163654220) has the molecular formula C55H38N6OS2 and a molecular weight of 863.08 g/mol. Its IUPAC name is 3-[3-[5a-methyl-8-[4-(6-methyl-5-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-b]pyridin-2-yl]-9aH-[1]benzothiolo[3,2-c]pyridin-6-yl]phenyl]-4-phenyl-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[3-[5a-methyl-8-[4-(6-methyl-5-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-b]pyridin-2-yl]-9aH-[1]benzothiolo[3,2-c]pyridin-6-yl]phenyl]-4-phenyl-1,2,5-oxadiazole
PubChem CID163654220
Molecular FormulaC55H38N6OS2
Molecular Weight863.08 g/mol
Exact Mass862.25
IUPAC Name3-[3-[5a-methyl-8-[4-(6-methyl-5-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-b]pyridin-2-yl]-9aH-[1]benzothiolo[3,2-c]pyridin-6-yl]phenyl]-4-phenyl-1,2,5-oxadiazole
SMILESCC1C(n2c3ccccc3c3cnccc32)=CC=CC1c1cc(C2=CC3c4cnccc4SC3(C)C(c3cccc(-c4nonc4-c4ccccc4)c3)=C2)nc2c1sc1ccccc12
InChIInChI=1S/C55H38N6OS2/c1-32-37(18-11-20-46(32)61-47-19-8-6-16-38(47)41-30-56-24-22-48(41)61)40-29-45(58-53-39-17-7-9-21-49(39)63-54(40)53)36-27-43(55(2)44(28-36)42-31-57-25-23-50(42)64-55)34-14-10-15-35(26-34)52-51(59-62-60-52)33-12-4-3-5-13-33/h3-32,37,44H,1-2H3
InChIKeyIOUAJSXDKBPISB-UHFFFAOYSA-N
XLogP14.02
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.08
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[3-[5a-methyl-8-[4-(6-methyl-5-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-b]pyridin-2-yl]-9aH-[1]benzothiolo[3,2-c]pyridin-6-yl]phenyl]-4-phenyl-1,2,5-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5a-methyl-8-[4-(6-methyl-5-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-b]pyridin-2-yl]-9aH-[1]benzothiolo[3,2-c]pyridin-6-yl]phenyl]-4-phenyl-1,2,5-oxadiazole?
The IUPAC name of 3-[3-[5a-methyl-8-[4-(6-methyl-5-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-b]pyridin-2-yl]-9aH-[1]benzothiolo[3,2-c]pyridin-6-yl]phenyl]-4-phenyl-1,2,5-oxadiazole (CID 163654220) is 3-[3-[5a-methyl-8-[4-(6-methyl-5-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-b]pyridin-2-yl]-9aH-[1]benzothiolo[3,2-c]pyridin-6-yl]phenyl]-4-phenyl-1,2,5-oxadiazole.
What is the SMILES notation for 3-[3-[5a-methyl-8-[4-(6-methyl-5-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-b]pyridin-2-yl]-9aH-[1]benzothiolo[3,2-c]pyridin-6-yl]phenyl]-4-phenyl-1,2,5-oxadiazole?
The canonical SMILES for 3-[3-[5a-methyl-8-[4-(6-methyl-5-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-b]pyridin-2-yl]-9aH-[1]benzothiolo[3,2-c]pyridin-6-yl]phenyl]-4-phenyl-1,2,5-oxadiazole is CC1C(n2c3ccccc3c3cnccc32)=CC=CC1c1cc(C2=CC3c4cnccc4SC3(C)C(c3cccc(-c4nonc4-c4ccccc4)c3)=C2)nc2c1sc1ccccc12.
What is the InChIKey of 3-[3-[5a-methyl-8-[4-(6-methyl-5-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-b]pyridin-2-yl]-9aH-[1]benzothiolo[3,2-c]pyridin-6-yl]phenyl]-4-phenyl-1,2,5-oxadiazole?
The InChIKey is IOUAJSXDKBPISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N6OS2/c1-32-37(18-11-20-46(32)61-47-19-8-6-16-38(47)41-30-56-24-22-48(41)61)40-29-45(58-53-39-17-7-9-21-49(39)63-54(40)53)36-27-43(55(2)44(28-36)42-31-57-25-23-50(42)64-55)34-14-10-15-35(26-34)52-51(59-62-60-52)33-12-4-3-5-13-33/h3-32,37,44H,1-2H3.
What are the key properties of 3-[3-[5a-methyl-8-[4-(6-methyl-5-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-b]pyridin-2-yl]-9aH-[1]benzothiolo[3,2-c]pyridin-6-yl]phenyl]-4-phenyl-1,2,5-oxadiazole?
3-[3-[5a-methyl-8-[4-(6-methyl-5-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-b]pyridin-2-yl]-9aH-[1]benzothiolo[3,2-c]pyridin-6-yl]phenyl]-4-phenyl-1,2,5-oxadiazole has a molecular weight of 863.08 g/mol, XLogP of 14.02, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5a-methyl-8-[4-(6-methyl-5-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-b]pyridin-2-yl]-9aH-[1]benzothiolo[3,2-c]pyridin-6-yl]phenyl]-4-phenyl-1,2,5-oxadiazole is sourced from PubChem (CID 163654220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).